So the AI agent that tried to publicly shame one of the matplotlib maintainers for closing his PR happens to also open PRs in rdkit, openbabel, pyscf, and other compchem libraries... Oh dear

Mols2grid 2.2.0 is out with full Marimo support 🎅 Huge thanks to @n283t.bsky.social for the contribution! See this for an example linking mols2grid selections with marimo's UI table: github.com/cbouy/mols2g... N283T: x.com/tbsng_ktkm0923

David Errington and Cédric Bouysset @recursionpharma.bsky.social recently published a study that challenges the current benchmarks in protein–ligand pose prediction. Register for the upcoming webinar to learn more: attendee.gotowebinar.com/register/599... ⌛9th Sept - 15:00 (BST) #DrugDiscovery

Our work “Assessing interaction recovery of predicted protein-ligand poses” with David Errington, @cschneider.bsky.social and @fdreyer.bsky.social, previously presented at NeurIPS, is now published in the Journal of Cheminformatics! 🎉 Check out the full paper here: rdcu.be/emKgd

#mdaUGM2025 is officially happening! Abstracts and travel bursary applications are being accepted from now until the July 15, 2025 deadline: www.mdanalysis.org/2025/04/13/u.... 🗓️ November 9-11, 2025 📍Tempe, Arizona, USA (and online) #open-source-software #molecular #simulations #streaming

We're offering a fully funded PhD at the intersection of ML/AI and the natural sciences with a focus on sustainability and chemistry. You'll work at WUR in the Netherlands, ranked #3 in environ. sciences, #1 in agricultural science, #38 in life sciences (QS). Apply here: www.wur.nl/nl/vacature/...

Happy to share that I'll be once again mentoring Google Summer of Code applicants with MDAnalysis 🤠 This year, alongside pure-MDAnalysis projects, we have collaborative projects on MolecularNodes, WESTPA... and 3 projects ideas for ProLIF ✨ More info in the post below 👇

Here's a first: I'm hiring a PhD student. If you have (or know someone who has) a strong background and interest in computational (bio)chemistry or computer science (especially 3D computer vision), let's work together 😊 www.wur.nl/nl/vacature/...